Molecule Type | heteromolecule |
Residue Name (RNME) | ABIT |
Formula | C14H13N3O2S |
IUPAC InChI Key | KNPPKPWMKKYNQF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14N3O2S/c1-19-12-8-7-11(9-15-12)16-14(20)17-13(18)10-5-3-2-4-6-10/h2-9,11H,1H3,(H2,16,17,18,20) |
IUPAC Name | N-[(6-methoxypyridin-3-yl)carbamothioyl]benzamide |
Common Name | N-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea |
Canonical SMILES (Daylight) | CO[C]1=CC=C(C=[N]=1)NC(=S)NC(=O)c1ccccc1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247990 |
ChemSpider ID | 742493 |
ChEMBL ID | 1572130 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 2 days, 16:04:44 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted